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Sm6Pt2Se3Br

Alexandria ALEX

Alex-ID: agm004596089 · Space group: C2/m (#12)

Basic Information

Formula
Sm6Pt2Se3Br
Alex-ID
agm004596089
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.26
ų
Cell a
4.1010
Å
Cell b
8.6257
Å
Cell c
9.5295
Å
α angle
104.46
°
β angle
102.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Pt2Se3Br
Sm
6.00 · 50.0%
Pt
2.00 · 16.7%
Se
3.00 · 25.0%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-1.4664
eV/atom
Corrected total energy
-70.2583
eV
Raw total energy
-70.2583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

Sm5Pt3 Sm6PtSe5 Sm3PtBr3 SmPt

Computed at

2022-06-29 06:28:42.295125

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004596089).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004596089
data_agm004596089
_cell_length_a     4.10098
_cell_length_b     8.62573
_cell_length_c     9.52952
_cell_angle_alpha  104.45674
_cell_angle_beta   102.42566
_cell_angle_gamma  90.00000
_cell_volume       318.26211
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.32394 0.88899 0.64789 1.00000
  Sm2 Sm 0.66872 0.57781 0.33744 1.00000
  Sm3 Sm 0.67606 0.11101 0.35211 1.00000
  Sm4 Sm 0.00833 0.27368 0.01665 1.00000
  Sm5 Sm 0.99167 0.72632 0.98335 1.00000
  Sm6 Sm 0.33128 0.42219 0.66256 1.00000
  Pt1 Pt 0.83206 0.66198 0.66412 1.00000
  Pt2 Pt 0.16794 0.33802 0.33588 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.84188 0.15846 0.68377 1.00000
  Se3 Se 0.15812 0.84154 0.31623 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
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